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debug from clotilde for N-centered
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@ -54,8 +54,13 @@ subroutine US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,doNcentered
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enddo
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Exrr = kappa*Exrr
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ExrI = kappa*ExrI
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if(doNcentered) then
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Exrr = kappa*Exrr
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ExrI = kappa*ExrI
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endif
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Ex = Exrr + ExrI + ExrrI
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@ -136,15 +136,16 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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if (doNcentered) then
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wEns(1) = 1d0 - wEns(2) - wEns(3)
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wEns(1) = 1d0 - wEns(2) - wEns(3)
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wEns(2) = (nEl(1)/nEl(2))*wEns(2)
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wEns(3) = (nEl(1)/nEl(3))*wEns(3)
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else
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! wEns(1) = 1d0 - nEl(2)/nEl(1)*wEns(2) - nEl(3)/nEl(1)*wEns(3)
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wEns(1) = 1d0 - wEns(2) - wEns(3)
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wEns(2) = nEl(1)/nEl(2)*wEns(2)
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wEns(3) = nEl(1)/nEl(3)*wEns(3)
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end if
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@ -97,11 +97,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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do ispin=1,nspin
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do iEns=1,nEns
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if (doNcentered) then
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ET(ispin,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,ispin,iEns),T(:,:)))
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else
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ET(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),T(:,:)))
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end if
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end do
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end do
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@ -111,11 +107,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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do iEns=1,nEns
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do ispin=1,nspin
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if (doNcentered) then
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EV(ispin,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,ispin,iEns),V(:,:)))
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else
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EV(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),V(:,:)))
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end if
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end do
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end do
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@ -129,18 +121,32 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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call hartree_coulomb(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
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end do
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EJ(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
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if(doNcentered) then
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EJ(1,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
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-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
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EJ(2,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
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+ kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
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-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
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- 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
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EJ(3,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
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-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
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else
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EJ(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
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+ trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
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EJ(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
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EJ(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
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if(doNcentered) EJ(:,iEns) = kappa(iEns)*EJ(:,iEns)
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EJ(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
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+ trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
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EJ(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
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end if
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end do
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